0000000000285517

AUTHOR

Paweł Sałek

showing 2 related works from this author

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

2005

The frequency-dependent polarizabilities and hyperpolarizabilities of HF, CO, H2O and para-nitroaniline calculated by density-functional theory are compared with accurate coupled-cluster results. Whereas the local-density approximation and the generalized gradient approximation (BLYP) perform very similarly and overestimate polarizabilities and, in particular, the hyperpolarizabilities, hybrid density-functional theory (B3LYP) performs better and produces results similar to those obtained by coupled-cluster singles-and-doubles theory. Comparisons are also made for singlet excitation energies, calculated using linear response theory.

PhysicsBiophysicsHartree–Fock methodCondensed Matter PhysicsPara-nitroanilineMolecular physicsGeneralized gradientCoupled clusterQuantum mechanicsPhysics::Atomic and Molecular ClustersDensity functional theoryPhysics::Atomic PhysicsSinglet statePhysics::Chemical PhysicsPhysical and Theoretical ChemistryMolecular BiologyLinear response theoryExcitationMolecular Physics
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The Dalton quantum chemistry program system

2013

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...

Physics::Computational PhysicsPhysicsNuclear TheoryBiochemistryQuantum chemistryComputer Science ApplicationsComputational MathematicsComputational chemistryAb initio quantum chemistry methodsQuantum mechanicsMolecular electronic structurePhysics::Atomic and Molecular ClustersMaterials ChemistryPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryWiley Interdisciplinary Reviews: Computational Molecular Science
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